tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide

C167H205N29O28S11 — CID 159217994

IUPACtert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide
SMILESC=C(C)C(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)C[C@H]1C#N.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)C[C@H]1CC.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N5CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CCCCC6SCC7NC(=C)NC76)CC5)cc4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)s3)c(C)cc2OC)CC1
InChIInChI=1S/C52H71N9O10S3.C35H42N6O6S2.C31H37N5O4S2.C25H30N4O4S2.C24H25N5O4S2/c1-5-46(63)59-20-22-61(23-21-59)51(66)40-33-44(36(2)32-42(40)67-4)73-48-34-54-52(74-48)57-50(65)38-10-12-39(13-11-38)58-16-18-60(19-17-58)47(64)14-24-68-26-28-70-30-31-71-29-27-69-25-15-53-45(62)9-7-6-8-43-49-41(35-72-43)55-37(3)56-49;1-7-29(42)39-14-16-40(17-15-39)32(44)26-21-28(23(2)20-27(26)46-6)48-30-22-36-33(49-30)37-31(43)24-8-10-25(11-9-24)38-12-18-41(19-13-38)34(45)47-35(3,4)5;1-20(2)29(38)35-11-8-12-36(14-13-35)30(39)24-17-26(21(3)15-25(24)40-6)41-27-18-32-31(42-27)33-28(37)23-10-7-9-22(16-23)19-34(4)5;1-5-17-14-28(9-10-29(17)21(30)6-2)24(32)18-12-20(15(3)11-19(18)33-4)34-22-13-26-25(35-22)27-23(31)16-7-8-16;1-4-20(30)29-8-7-28(13-16(29)11-25)23(32)17-10-19(14(2)9-18(17)33-3)34-21-12-26-24(35-21)27-22(31)15-5-6-15/h5,10-13,32-34,41,43,49,55-56H,1,3,6-9,14-31,35H2,2,4H3,(H,53,62)(H,54,57,65);7-11,20-22H,1,12-19H2,2-6H3,(H,36,37,43);7,9-10,15-18H,1,8,11-14,19H2,2-6H3,(H,32,33,37);6,11-13,16-17H,2,5,7-10,14H2,1,3-4H3,(H,26,27,31);4,9-10,12,15-16H,1,5-8,13H2,2-3H3,(H,26,27,31)/t;;;17-;16-/m...11/s1
InChIKeyKRIAZQSTQDVUER-NMSFKICDSA-N
MW3419.39 g/mol
LogP22.73
Rot. Bonds60

About tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide

tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide (PubChem CID 159217994) has the molecular formula C167H205N29O28S11 and a molecular weight of 3419.39 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide
PubChem CID159217994
Molecular FormulaC167H205N29O28S11
Molecular Weight3419.39 g/mol
Exact Mass3416.24
IUPAC Nametert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide
SMILESC=C(C)C(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)C[C@H]1C#N.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)C[C@H]1CC.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N5CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CCCCC6SCC7NC(=C)NC76)CC5)cc4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)s3)c(C)cc2OC)CC1
InChIInChI=1S/C52H71N9O10S3.C35H42N6O6S2.C31H37N5O4S2.C25H30N4O4S2.C24H25N5O4S2/c1-5-46(63)59-20-22-61(23-21-59)51(66)40-33-44(36(2)32-42(40)67-4)73-48-34-54-52(74-48)57-50(65)38-10-12-39(13-11-38)58-16-18-60(19-17-58)47(64)14-24-68-26-28-70-30-31-71-29-27-69-25-15-53-45(62)9-7-6-8-43-49-41(35-72-43)55-37(3)56-49;1-7-29(42)39-14-16-40(17-15-39)32(44)26-21-28(23(2)20-27(26)46-6)48-30-22-36-33(49-30)37-31(43)24-8-10-25(11-9-24)38-12-18-41(19-13-38)34(45)47-35(3,4)5;1-20(2)29(38)35-11-8-12-36(14-13-35)30(39)24-17-26(21(3)15-25(24)40-6)41-27-18-32-31(42-27)33-28(37)23-10-7-9-22(16-23)19-34(4)5;1-5-17-14-28(9-10-29(17)21(30)6-2)24(32)18-12-20(15(3)11-19(18)33-4)34-22-13-26-25(35-22)27-23(31)16-7-8-16;1-4-20(30)29-8-7-28(13-16(29)11-25)23(32)17-10-19(14(2)9-18(17)33-3)34-21-12-26-24(35-21)27-22(31)15-5-6-15/h5,10-13,32-34,41,43,49,55-56H,1,3,6-9,14-31,35H2,2,4H3,(H,53,62)(H,54,57,65);7-11,20-22H,1,12-19H2,2-6H3,(H,36,37,43);7,9-10,15-18H,1,8,11-14,19H2,2-6H3,(H,32,33,37);6,11-13,16-17H,2,5,7-10,14H2,1,3-4H3,(H,26,27,31);4,9-10,12,15-16H,1,5-8,13H2,2-3H3,(H,26,27,31)/t;;;17-;16-/m...11/s1
InChIKeyKRIAZQSTQDVUER-NMSFKICDSA-N
XLogP22.73
TPSA632.64 Ų
H-Bond Donors8
H-Bond Acceptors50
Rotatable Bonds60
Heavy Atoms235
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003419.39
LogP ≤ 522.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide?
The IUPAC name of tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide (CID 159217994) is tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide?
The canonical SMILES for tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide is C=C(C)C(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)C[C@H]1C#N.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)C[C@H]1CC.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N5CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CCCCC6SCC7NC(=C)NC76)CC5)cc4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)s3)c(C)cc2OC)CC1.
What is the InChIKey of tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide?
The InChIKey is KRIAZQSTQDVUER-NMSFKICDSA-N. The full InChI is InChI=1S/C52H71N9O10S3.C35H42N6O6S2.C31H37N5O4S2.C25H30N4O4S2.C24H25N5O4S2/c1-5-46(63)59-20-22-61(23-21-59)51(66)40-33-44(36(2)32-42(40)67-4)73-48-34-54-52(74-48)57-50(65)38-10-12-39(13-11-38)58-16-18-60(19-17-58)47(64)14-24-68-26-28-70-30-31-71-29-27-69-25-15-53-45(62)9-7-6-8-43-49-41(35-72-43)55-37(3)56-49;1-7-29(42)39-14-16-40(17-15-39)32(44)26-21-28(23(2)20-27(26)46-6)48-30-22-36-33(49-30)37-31(43)24-8-10-25(11-9-24)38-12-18-41(19-13-38)34(45)47-35(3,4)5;1-20(2)29(38)35-11-8-12-36(14-13-35)30(39)24-17-26(21(3)15-25(24)40-6)41-27-18-32-31(42-27)33-28(37)23-10-7-9-22(16-23)19-34(4)5;1-5-17-14-28(9-10-29(17)21(30)6-2)24(32)18-12-20(15(3)11-19(18)33-4)34-22-13-26-25(35-22)27-23(31)16-7-8-16;1-4-20(30)29-8-7-28(13-16(29)11-25)23(32)17-10-19(14(2)9-18(17)33-3)34-21-12-26-24(35-21)27-22(31)15-5-6-15/h5,10-13,32-34,41,43,49,55-56H,1,3,6-9,14-31,35H2,2,4H3,(H,53,62)(H,54,57,65);7-11,20-22H,1,12-19H2,2-6H3,(H,36,37,43);7,9-10,15-18H,1,8,11-14,19H2,2-6H3,(H,32,33,37);6,11-13,16-17H,2,5,7-10,14H2,1,3-4H3,(H,26,27,31);4,9-10,12,15-16H,1,5-8,13H2,2-3H3,(H,26,27,31)/t;;;17-;16-/m...11/s1.
What are the key properties of tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide?
tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide has a molecular weight of 3419.39 g/mol, XLogP of 22.73, 60 rotatable bonds, 8 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate;N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[4-(2-methylprop-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide;N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-[2-[2-[2-[2-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 159217994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).